9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole

C87H58B4N2 — CID 159203793

IUPAC9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1B(c1ccccc1)c1ccccc1B3c1ccccc1)C21c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2c1ccc1c2B(c2ccccc2)c2ccccc2B1c1ccccc1
InChIInChI=1S/C87H58B4N2/c1-55-39-49-81-65(51-55)66-52-56(2)40-50-82(66)93(81)62-42-44-70-68(54-62)84-72(46-48-78-86(84)91(60-29-13-6-14-30-60)76-36-20-18-34-74(76)89(78)58-25-9-4-10-26-58)87(70)69-43-41-61(92-79-37-21-15-31-63(79)64-32-16-22-38-80(64)92)53-67(69)83-71(87)45-47-77-85(83)90(59-27-11-5-12-28-59)75-35-19-17-33-73(75)88(77)57-23-7-3-8-24-57/h3-54H,1-2H3
InChIKeyREUPNAYMCALTOP-UHFFFAOYSA-N
MW1174.68 g/mol
LogP11.53
Rot. Bonds6

About 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole

9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole (PubChem CID 159203793) has the molecular formula C87H58B4N2 and a molecular weight of 1174.68 g/mol. Its IUPAC name is 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole.

Molecular Properties

Compound Name9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole
PubChem CID159203793
Molecular FormulaC87H58B4N2
Molecular Weight1174.68 g/mol
Exact Mass1174.50
IUPAC Name9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole
SMILESCc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1B(c1ccccc1)c1ccccc1B3c1ccccc1)C21c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2c1ccc1c2B(c2ccccc2)c2ccccc2B1c1ccccc1
InChIInChI=1S/C87H58B4N2/c1-55-39-49-81-65(51-55)66-52-56(2)40-50-82(66)93(81)62-42-44-70-68(54-62)84-72(46-48-78-86(84)91(60-29-13-6-14-30-60)76-36-20-18-34-74(76)89(78)58-25-9-4-10-26-58)87(70)69-43-41-61(92-79-37-21-15-31-63(79)64-32-16-22-38-80(64)92)53-67(69)83-71(87)45-47-77-85(83)90(59-27-11-5-12-28-59)75-35-19-17-33-73(75)88(77)57-23-7-3-8-24-57/h3-54H,1-2H3
InChIKeyREUPNAYMCALTOP-UHFFFAOYSA-N
XLogP11.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001174.68
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

9-(11'-carbazol-9-yl-5,5'-diphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzothiaborinine]-11-yl)-3,6-dimethoxycarbazole
CID 161034358
11,11'-bis(3,6-ditert-butylcarbazol-9-yl)-5,5',13,13'-tetraphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzazaborinine];11,11'-bis(3,6-dimethoxycarbazol-9-yl)-5,5',13,13'-tetraphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzazaborinine];11,11'-bis(3,6-dimethylcarbazol-9-yl)-5,5',13,13'-tetraphenyl-8,8'-spirobi[fluoreno[4,3-b][1,4]benzazaborinine];5,5',13,13'-tetraphenyl-11,11'-bis(9-phenylcarbazol-3-yl)-8,8'-spirobi[fluoreno[4,3-b][1,4]benzazaborinine]
CID 159058575
3-methyl-9-naphthalen-2-ylcarbazole;3-methyl-9-phenylcarbazole;4'-methyl-9,9'-spirobi[fluorene]
CID 145345825
9-[9,9-dimethyl-7-(3-methylcarbazol-9-yl)fluoren-2-yl]-3-methylcarbazole
CID 86066589
CID 163750007
CID 163750007
3-methyl-9-[3-(3-methylcarbazol-9-yl)phenyl]carbazole
CID 59399075
3-carbazol-9-yl-6-methyl-9-phenylcarbazole;2-(3-methylcarbazol-9-yl)-9-phenylcarbazole
CID 158584509
5'-[9-(4-methylphenyl)carbazol-3-yl]spiro[fluorene-9,11'-indeno[1,2-b]carbazole]
CID 167052788
3'-methyl-12'-phenylspiro[fluorene-9,7'-indeno[1,2-a]carbazole]
CID 90253720
9-(17-phenylspiro[1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene-13,9'-fluorene]-3'-yl)carbazole
CID 155767159
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204
2-methyl-7-(4-methylphenyl)-5-phenylindolo[2,3-b]carbazole
CID 71140488

Frequently Asked Questions

What is the IUPAC name of 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole?
The IUPAC name of 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole (CID 159203793) is 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole.
What is the SMILES notation for 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole?
The canonical SMILES for 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)-c1c(ccc3c1B(c1ccccc1)c1ccccc1B3c1ccccc1)C21c2ccc(-n3c4ccccc4c4ccccc43)cc2-c2c1ccc1c2B(c2ccccc2)c2ccccc2B1c1ccccc1.
What is the InChIKey of 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole?
The InChIKey is REUPNAYMCALTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H58B4N2/c1-55-39-49-81-65(51-55)66-52-56(2)40-50-82(66)93(81)62-42-44-70-68(54-62)84-72(46-48-78-86(84)91(60-29-13-6-14-30-60)76-36-20-18-34-74(76)89(78)58-25-9-4-10-26-58)87(70)69-43-41-61(92-79-37-21-15-31-63(79)64-32-16-22-38-80(64)92)53-67(69)83-71(87)45-47-77-85(83)90(59-27-11-5-12-28-59)75-35-19-17-33-73(75)88(77)57-23-7-3-8-24-57/h3-54H,1-2H3.
What are the key properties of 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole?
9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole has a molecular weight of 1174.68 g/mol, XLogP of 11.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(11'-carbazol-9-yl-5,5',13,13'-tetraphenyl-8,8'-spirobi[indeno[1,2-a]boranthrene]-11-yl)-3,6-dimethylcarbazole is sourced from PubChem (CID 159203793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).